3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide

C25H28N4O2 — CID 140868787

IUPAC3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=O)NC)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C25H28N4O2/c1-15-19-10-11-21-24(25(19,3)14-20(26-4)23(15)31)28-16(2)29(21)18-8-6-7-17(13-18)9-12-22(30)27-5/h6-8,13-15,19H,9-12H2,1-3,5H3,(H,27,30)/t15-,19-,25-/m0/s1
InChIKeyZXZSVXINFGCCIN-BIUIGEDTSA-N
MW416.53 g/mol
LogP3.70
Rot. Bonds4

About 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide

3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide (PubChem CID 140868787) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide
PubChem CID140868787
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=O)NC)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C25H28N4O2/c1-15-19-10-11-21-24(25(19,3)14-20(26-4)23(15)31)28-16(2)29(21)18-8-6-7-17(13-18)9-12-22(30)27-5/h6-8,13-15,19H,9-12H2,1-3,5H3,(H,27,30)/t15-,19-,25-/m0/s1
InChIKeyZXZSVXINFGCCIN-BIUIGEDTSA-N
XLogP3.70
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide?
The IUPAC name of 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide (CID 140868787) is 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide.
What is the SMILES notation for 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide?
The canonical SMILES for 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide is [C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=O)NC)c4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide?
The InChIKey is ZXZSVXINFGCCIN-BIUIGEDTSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-15-19-10-11-21-24(25(19,3)14-20(26-4)23(15)31)28-16(2)29(21)18-8-6-7-17(13-18)9-12-22(30)27-5/h6-8,13-15,19H,9-12H2,1-3,5H3,(H,27,30)/t15-,19-,25-/m0/s1.
What are the key properties of 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide?
3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide has a molecular weight of 416.53 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide is sourced from PubChem (CID 140868787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).